5289278 -OEChem-10051721213D 50 51 0 1 0 0 0 0 0999 V2000 5.6326 -0.6941 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -0.4318 -1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -2.0518 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 1.8006 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8204 -0.6035 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.5168 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -0.1645 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.9750 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 1.2706 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 -1.0455 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -2.4396 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 2.5925 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.4576 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -2.2515 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 2.6817 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 2.0014 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.7456 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 1.4751 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 0.6781 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 0.0724 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 0.5222 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -0.2422 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 0.3971 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 0.5121 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -3.0833 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -3.9841 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -1.1396 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.6002 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -3.1262 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -2.4027 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 2.9626 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 3.4796 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.5240 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -2.2716 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -1.9017 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -3.2997 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -1.6516 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -1.9701 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 2.9498 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 3.6147 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.1650 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 3.0779 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 1.5529 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 1.4053 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 1.8726 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.4763 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.6500 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.8548 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 0.9671 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.2038 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB08467 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEVXQLBAMFMFKU-IAZPEVBMSA-N/SDF?record_type=3d > O=C(O)\C=C(/C)\C=C\C[C@]1(C)CC2=C(CCCC2(C)C)C1=C > InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1 > HEVXQLBAMFMFKU-IAZPEVBMSA-N > C20H28O2 > 300.4351 > 300.20893014 > 2 > 50 > -0.9965105021573172 > 34.60637554410398 > 1 > 1 > 0 > 1 > (2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid > 5.75 > 4.668426021666667 > -4.53 > 0 > -1 > 2 > -1 > 4.54428105410649 > 37.3 > 93.6212 > 4 > 1 > 8.92e-03 g/l > biotin > 1 $$$$